Information card for entry 2216700

Structure parameters

• Chemical name: (1R,3S)-1,2,2-Trimethylcyclopentane-1,3-diammonium sulfate
• Formula: C8 H20 N2 O4 S
• Calculated formula: C8 H20 N2 O4 S
• SMILES: [C@@]1(C([C@H](CC1)[NH3+])(C)C)(C)[NH3+].O=S(=O)([O-])[O-]
• Title of publication: (1<i>R</i>,3<i>S</i>)-1,2,2-Trimethylcyclopentane-1,3-diammonium sulfate
• Authors of publication: Chu, Zhao-Lian; Fan, Ying; Huang, Wei; Liu, Jian-Lan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4927 - o4927
• a: 6.5631 ± 0.0007 Å
• b: 8.2864 ± 0.0009 Å
• c: 19.872 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1080.7 ± 0.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes